5-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)-2-methoxyphenol

• ChemBase ID: 444500
• Molecular Formular: C31H35F3N4O3
• Molecular Mass: 568.6298096
• Monoisotopic Mass: 568.26612566
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cc(c(cc1)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C31H35F3N4O3/c1-41-29-11-10-23(16-28(29)39)19-35-25-18-27(38(21-25)20-22-6-3-2-4-7-22)30(40)37-14-12-36(13-15-37)26-9-5-8-24(17-26)31(32,33)34/h2-11,16-17,25,27,35,39H,12-15,18-21H2,1H3/t25-,27+/m1/s1
• InChIKey: TZKJUSCBBGQGCE-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)-2-methoxyphenol
• IUPAC Traditional name: 5-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)-2-methoxyphenol
• Synonyms: 5-({[(3R,5S)-1-benzyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.911514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5996367
• LogD (pH = 7.4): 3.3319557
• Log P: 4.44254
• Molar Refractivity: 152.9162 cm^3
• Polarizability: 57.79259 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.59
• LOG S: -5.29
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 7